Tags: phonon molecular dynamics dispersion

All Categories (1-3 of 3)

  1. Sheng Ying Yue


  2. Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I

    14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare

    This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano-structures and extended periodic materials.Outline:Phonons, soft...

  3. How does one calculate the individual phonon dispersion curves from molecular dynamics simulation?

    Closed | Responses: 2

    How does one calculate the phonon dispersion relations from the output of a molecular dynamics simuation?

    I have successfully calculated the complete phonon density of states using a...